Reaction products of tetrabromophthalic anhydride with 2,2'-oxydiethanol and methyloxirane

Boiling point

Link to relevant study record(s)

Reference

Endpoint:

boiling point

Type of information:

(Q)SAR

Remarks:

estimated by calculation

Adequacy of study:

key study

Study period:

November 2009

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE US EPA Episuite

2. MODEL (incl. version number)
MBPVP module version 1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(c1c(c(c(c(c1C(=O)OCCOCCO)Br)Br)Br)Br)OCC(C)O, C15H16Br4O7, mol. wt 627.91

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
For the current EPI Suite, the accuracy of the "suggested" MPBPWIN boiling point estimate was tested on a large dataset of 10,051 compounds containing a diverse mix of simple, moderate and very complex structural compounds (includes many pesticides and pharmaceutical compounds).

5. APPLICABILITY DOMAIN
Currently there is no universally accepted definition of model domain.  However, users may wish to consider the possibility that property estimates are less accurate for compounds outside the Molecular Weight range of the training set compounds, and/or that have more instances of a given fragment than the maximum for all training set compounds.  It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed.  These points should be taken into consideration when interpreting model results.
The complete training sets for MPBPWIN's estimation methodology are not available.  Therefore, describing a precise estimation domain for this methodology is not possible.
The structure contains substructures that are all part of the training set and the molecular weight is within the range as well.

Principles of method if other than guideline:

Estimated using EPI Suite (v3.20) by entering the chemical structure for the reference substance: 1.2-benzenedicarboxylic acid, 3,4,5,6-tetrabromo-,2-(2-(2-hydroxyethoxy)ethyl) 1-(2-hydroxypropyl) ester.

GLP compliance:

no

Type of method:

other: estimation

Boiling pt.:

537.52 °C

Atm. press.:

1 atm

Decomposition:

no

Remarks:

Not included in estimation.

Remarks on result:

other: Estimated boliling point

Conclusions:

The estimated boiling point is 537.52 degrees C.

Executive summary:

The estimated boiling point is 537.52 degrees C.

Description of key information

The estimated boiling point is 537.52 °C.

Key value for chemical safety assessment

Boiling point at 101 325 Pa:

537.52 °C